SOLVENT EFFECTS ON THE PI-ASTERISK[-N TRANSITION OF ACETONE IN VARIOUS SOLVENTS - DIRECT REACTION FIELD CALCULATIONS

The direct reaction field model was used to calculate the solvent shif t of the n-pi transition of acetone in eight different solvents. The computed shifts correspond excellently to experimental values. We foun d that dispersion interactions are an essential part of the model for correctly describing the shifts in both polar and apolar solvents. Imp roving the quality of the basis set generally improves the results, ma inly due to an increase in electrostatic interactions.